PUBCHEM-ZINC05925345

MMsINC code: MMs03446085

• Type: Neutral
• Formula: C₁₈H₃₂O₅
• SMILES: OC(CC(O)C(O)C(O)=O)C1=CC(CC1C(CC)C)C(CC)C
• InChI: InChI=1/C18H32O5/c1-5-10(3)12-7-13(11(4)6-2)14(8-12)15(19)9-16(20)17(21)18(22)23/h8,10-13,15-17,19-21H,5-7,9H2,1-4H3,(H,22,23)/t10-,11-,12+,13+,15+,16-,17-/m0/s1

Potential Energy
Epot(MMFF94)=99.1648 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 328.449 g/mol
• logS: -4.55905
• SlogP: 2.1985
• Reactive groups: 0

Topological Properties

• Globularity: 0.133263
• Sterimol/B1: 2.38693
• Sterimol/B2: 3.75631
• Sterimol/B3: 5.7503
• Sterimol/B4: 7.43393
• Sterimol/L: 16.4026

Surface and Volume Properties

• Accessible surface: 584.686
• Positive charged surface: 401.283
• Negative charged surface: 183.403
• Volume: 333.125
• Hydrophobic surface: 310.629
• Hydrophilic surface: 274.057

Pharmacophoric Properties

• Hydrogen bond donors: 5
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 7

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1